N,N-diethyl-2-(4-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

• ChemBase编号: 507519
• 分子式: C20H32N6O3
• 平均质量: 404.50648
• 单一同位素质量: 404.25358891
• SMILES: c1(C(=O)N2C(CCN3C(=O)CCC3)CCCC2)nnn(c1)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCCCC1CCN1CCCC1=O)CC
• InChI: InChI=1S/C20H32N6O3/c1-3-23(4-2)19(28)15-25-14-17(21-22-25)20(29)26-12-6-5-8-16(26)10-13-24-11-7-9-18(24)27/h14,16H,3-13,15H2,1-2H3
• InChIKey: ONRHBSAMOKOMRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-(4-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)acetamide
• IUPAC传统名: N,N-diethyl-2-(4-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)acetamide
• 别名: N,N-diethyl-2-[4-({2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-1H-1,2,3-triazol-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.021283885
• LogD (pH = 7.4): -0.021283718
• Log P: -0.021283716
• 摩尔折射率: 120.8788 cm^3
• 极化性: 41.442795 Å^3
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.31
• LOG S: -1.45
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 6